============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 2 0.840 -8.740 8.348 4.312 -99.200 -91.000 PHE 4 1.000 -1.239 4.991 5.838 -99.200 -91.000 TYR 7 0.840 -1.334 -7.043 7.952 -99.200 -91.000 TYR 14 0.840 7.337 -7.306 12.147 -99.200 -91.000 PHE 16 1.000 3.126 -0.053 4.998 -99.200 -91.000 PHE 18 1.000 -5.044 5.261 3.321 -99.200 -91.000 PHE 27 1.000 -0.827 0.738 0.758 -99.200 -91.000 TYR 32 0.840 10.534 -0.537 3.076 -99.200 -91.000 HIS 40 0.900 11.936 5.446 9.897 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k7iA18 MET 1 H -0.07 0.00 -0.06 -0.55 8.47 7.79 2k7iA18 MET 1 HA -0.18 0.01 0.22 -0.75 4.52 3.82 2k7iA18 MET 1 HB2 -0.21 0.01 0.07 -0.04 2.15 1.98 2k7iA18 MET 1 HB3 -0.35 -0.08 0.13 -0.04 2.03 1.69 2k7iA18 MET 1 HG2 -1.16 -0.05 -0.18 -0.04 2.63 1.20 2k7iA18 MET 1 HG3 -0.37 0.01 0.01 -0.04 2.56 2.17 2k7iA18 MET 1 HE3 -0.12 0.01 0.02 -0.04 2.10 1.96 2k7iA18 TYR 2 H -0.14 0.33 0.11 -0.55 8.29 8.04 2k7iA18 TYR 2 HA -0.11 0.08 0.31 -0.75 4.56 4.09 2k7iA18 TYR 2 HB2 -0.55 0.02 -0.21 -0.04 3.06 2.27 2k7iA18 TYR 2 HB3 -0.26 0.04 -0.46 -0.04 2.98 2.25 2k7iA18 TYR 2 HD2 0.01 -0.15 -0.18 -0.04 7.15 6.78 2k7iA18 TYR 2 HE2 0.10 0.01 -0.04 -0.04 6.85 6.88 2k7iA18 LYS 3 H -0.01 0.18 0.18 -0.55 8.42 8.22 2k7iA18 LYS 3 HA 0.25 0.15 0.57 -0.75 4.32 4.53 2k7iA18 LYS 3 HB2 0.16 0.01 0.05 -0.04 1.87 2.05 2k7iA18 LYS 3 HB3 0.15 0.15 0.02 -0.04 1.79 2.07 2k7iA18 LYS 3 HG2 0.07 0.06 -0.15 -0.04 1.46 1.40 2k7iA18 LYS 3 HG3 0.07 -0.06 -0.40 -0.04 1.46 1.02 2k7iA18 LYS 3 HD2 0.03 -0.11 -0.14 -0.04 1.69 1.42 2k7iA18 LYS 3 HD3 0.08 0.05 -0.36 -0.04 1.68 1.40 2k7iA18 LYS 3 HE2 0.04 0.04 -0.12 -0.04 2.99 2.91 2k7iA18 LYS 3 HE3 0.02 0.02 -0.13 -0.04 2.99 2.86 2k7iA18 PHE 4 H 0.35 0.20 0.16 -0.55 8.34 8.50 2k7iA18 PHE 4 HA 0.19 0.30 1.03 -0.75 4.62 5.40 2k7iA18 PHE 4 HB2 0.00 -0.02 0.19 -0.04 3.15 3.28 2k7iA18 PHE 4 HB3 -0.01 0.00 0.03 -0.04 3.06 3.04 2k7iA18 PHE 4 HD2 0.07 0.01 -0.03 -0.04 7.28 7.28 2k7iA18 PHE 4 HE2 -0.07 0.03 -0.06 -0.04 7.38 7.23 2k7iA18 PHE 4 HZ -0.54 0.02 -0.06 -0.04 7.32 6.70 2k7iA18 GLU 5 H 0.17 0.39 0.17 -0.55 8.60 8.79 2k7iA18 GLU 5 HA 0.16 0.15 0.80 -0.75 4.29 4.64 2k7iA18 GLU 5 HB2 0.16 -0.05 0.12 -0.04 2.09 2.28 2k7iA18 GLU 5 HB3 0.15 0.05 -0.03 -0.04 1.99 2.13 2k7iA18 GLU 5 HG2 0.08 0.04 -0.15 -0.04 2.34 2.27 2k7iA18 GLU 5 HG3 0.05 -0.00 -0.14 -0.04 2.34 2.21 2k7iA18 ILE 6 H 0.17 0.25 0.15 -0.55 8.25 8.27 2k7iA18 ILE 6 HA 0.16 0.04 0.80 -0.75 4.18 4.43 2k7iA18 ILE 6 HB 0.12 0.03 0.12 -0.04 1.89 2.11 2k7iA18 ILE 6 HG12 0.05 -0.04 -0.14 -0.04 1.49 1.32 2k7iA18 ILE 6 HG13 0.12 0.06 -0.14 -0.04 1.21 1.21 2k7iA18 ILE 6 HG23 0.16 -0.01 -0.15 -0.04 0.93 0.88 2k7iA18 ILE 6 HD13 -0.01 0.00 -0.03 -0.04 0.88 0.79 2k7iA18 TYR 7 H -0.22 0.61 0.38 -0.55 8.29 8.51 2k7iA18 TYR 7 HA 0.08 0.15 0.78 -0.75 4.56 4.81 2k7iA18 TYR 7 HB2 0.02 0.03 0.14 -0.04 3.06 3.20 2k7iA18 TYR 7 HB3 0.04 0.01 -0.18 -0.04 2.98 2.82 2k7iA18 TYR 7 HD2 0.03 0.03 -0.30 -0.04 7.15 6.86 2k7iA18 TYR 7 HE2 0.00 -0.05 -0.14 -0.04 6.85 6.62 2k7iA18 GLN 8 H 0.14 0.23 0.16 -0.55 8.47 8.46 2k7iA18 GLN 8 HA -0.16 0.22 0.35 -0.75 4.36 4.02 2k7iA18 GLN 8 HB2 -0.61 -0.00 -0.49 -0.04 2.15 1.01 2k7iA18 GLN 8 HB3 -0.63 -0.03 -0.12 -0.04 2.02 1.20 2k7iA18 GLN 8 HG2 -0.08 -0.04 -0.03 -0.04 2.40 2.21 2k7iA18 GLN 8 HG3 -0.13 0.12 -0.35 -0.04 2.39 1.99 2k7iA18 GLN 8 HE21 -0.77 0.09 -0.07 -0.04 6.97 6.18 2k7iA18 GLN 8 HE22 -0.17 0.01 0.01 -0.04 7.69 7.50 2k7iA18 ASP 9 H -0.06 0.21 -0.08 -0.55 8.40 7.92 2k7iA18 ASP 9 HA 0.07 0.26 0.71 -0.75 4.63 4.92 2k7iA18 ASP 9 HB2 0.12 0.11 0.03 -0.04 2.71 2.93 2k7iA18 ASP 9 HB3 0.02 -0.08 0.08 -0.04 2.70 2.68 2k7iA18 LYS 10 H 0.01 0.21 0.14 -0.55 8.42 8.22 2k7iA18 LYS 10 HA -0.01 0.12 0.30 -0.75 4.32 3.98 2k7iA18 LYS 10 HB2 -0.00 0.02 0.16 -0.04 1.87 2.00 2k7iA18 LYS 10 HB3 -0.00 0.01 0.09 -0.04 1.79 1.84 2k7iA18 LYS 10 HG2 -0.01 0.02 0.08 -0.04 1.46 1.51 2k7iA18 LYS 10 HG3 -0.00 0.03 0.03 -0.04 1.46 1.47 2k7iA18 LYS 10 HD2 -0.00 0.00 -0.09 -0.04 1.69 1.56 2k7iA18 LYS 10 HD3 -0.01 0.00 -0.17 -0.04 1.68 1.46 2k7iA18 LYS 10 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 2k7iA18 LYS 10 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.95 2k7iA18 ALA 11 H -0.01 -0.00 -0.36 -0.55 8.40 7.48 2k7iA18 ALA 11 HA -0.01 0.19 0.48 -0.75 4.34 4.24 2k7iA18 ALA 11 HB3 -0.00 0.01 0.07 -0.04 1.41 1.44 2k7iA18 GLY 12 H -0.05 0.38 -0.66 -0.55 8.43 7.55 2k7iA18 GLY 12 HA2 -0.16 0.06 0.20 -0.51 4.01 3.59 2k7iA18 GLY 12 HA3 -0.08 0.10 0.54 -0.51 4.01 4.07 2k7iA18 GLU 13 H -0.08 0.05 -0.26 -0.55 8.60 7.76 2k7iA18 GLU 13 HA -0.02 0.22 0.10 -0.75 4.29 3.84 2k7iA18 GLU 13 HB2 -0.01 -0.17 0.10 -0.04 2.09 1.97 2k7iA18 GLU 13 HB3 -0.01 0.08 -0.05 -0.04 1.99 1.97 2k7iA18 GLU 13 HG2 0.00 0.15 -0.10 -0.04 2.34 2.35 2k7iA18 GLU 13 HG3 -0.01 -0.09 -0.18 -0.04 2.34 2.02 2k7iA18 TYR 14 H -0.08 0.48 0.37 -0.55 8.29 8.50 2k7iA18 TYR 14 HA -0.03 0.23 0.77 -0.75 4.56 4.78 2k7iA18 TYR 14 HB2 0.02 0.03 -0.03 -0.04 3.06 3.04 2k7iA18 TYR 14 HB3 0.04 -0.04 -0.20 -0.04 2.98 2.74 2k7iA18 TYR 14 HD2 0.02 0.12 0.07 -0.04 7.15 7.32 2k7iA18 TYR 14 HE2 0.02 0.05 0.04 -0.04 6.85 6.92 2k7iA18 ARG 15 H -0.19 0.70 0.39 -0.55 8.46 8.80 2k7iA18 ARG 15 HA -0.19 -0.10 0.82 -0.75 4.34 4.12 2k7iA18 ARG 15 HB2 -0.52 0.06 0.04 -0.04 1.90 1.44 2k7iA18 ARG 15 HB3 -0.27 -0.10 0.07 -0.04 1.80 1.45 2k7iA18 ARG 15 HG2 -0.07 -0.10 -0.09 -0.04 1.67 1.36 2k7iA18 ARG 15 HG3 -0.07 0.07 -0.56 -0.04 1.67 1.07 2k7iA18 ARG 15 HD2 0.05 0.00 -0.03 -0.04 3.22 3.20 2k7iA18 ARG 15 HD3 0.05 -0.02 -0.03 -0.04 3.22 3.19 2k7iA18 PHE 16 H -0.47 0.06 0.20 -0.55 8.34 7.58 2k7iA18 PHE 16 HA -0.19 0.34 1.08 -0.75 4.62 5.10 2k7iA18 PHE 16 HB2 0.09 0.09 -0.02 -0.04 3.15 3.27 2k7iA18 PHE 16 HB3 0.01 -0.05 -0.03 -0.04 3.06 2.95 2k7iA18 PHE 16 HD2 0.11 -0.00 -0.18 -0.04 7.28 7.17 2k7iA18 PHE 16 HE2 0.28 0.02 -0.04 -0.04 7.38 7.61 2k7iA18 PHE 16 HZ -0.02 0.04 -0.06 -0.04 7.32 7.24 2k7iA18 ARG 17 H 0.25 0.48 0.28 -0.55 8.46 8.93 2k7iA18 ARG 17 HA -0.47 0.13 0.62 -0.75 4.34 3.87 2k7iA18 ARG 17 HB2 -0.10 0.14 0.29 -0.04 1.90 2.19 2k7iA18 ARG 17 HB3 0.05 -0.06 0.15 -0.04 1.80 1.89 2k7iA18 ARG 17 HG2 0.31 0.17 0.10 -0.04 1.67 2.20 2k7iA18 ARG 17 HG3 0.07 -0.09 -0.06 -0.04 1.67 1.55 2k7iA18 ARG 17 HD2 0.00 0.00 -0.04 -0.04 3.22 3.14 2k7iA18 ARG 17 HD3 0.12 -0.01 -0.05 -0.04 3.22 3.24 2k7iA18 PHE 18 H -0.48 0.46 0.35 -0.55 8.34 8.11 2k7iA18 PHE 18 HA -0.40 0.21 0.94 -0.75 4.62 4.61 2k7iA18 PHE 18 HB2 -0.26 -0.02 -0.03 -0.04 3.15 2.79 2k7iA18 PHE 18 HB3 -0.12 -0.05 0.11 -0.04 3.06 2.95 2k7iA18 PHE 18 HD2 -0.57 -0.03 -0.13 -0.04 7.28 6.50 2k7iA18 PHE 18 HE2 -0.41 -0.03 -0.14 -0.04 7.38 6.76 2k7iA18 PHE 18 HZ -1.30 -0.02 -0.08 -0.04 7.32 5.88 2k7iA18 LYS 19 H -0.50 0.39 0.30 -0.55 8.42 8.05 2k7iA18 LYS 19 HA -0.26 0.24 0.89 -0.75 4.32 4.44 2k7iA18 LYS 19 HB2 -0.18 -0.24 0.21 -0.04 1.87 1.61 2k7iA18 LYS 19 HB3 -0.13 0.01 0.22 -0.04 1.79 1.85 2k7iA18 LYS 19 HG2 -0.08 0.05 -0.02 -0.04 1.46 1.36 2k7iA18 LYS 19 HG3 -0.05 0.02 -0.03 -0.04 1.46 1.35 2k7iA18 LYS 19 HD2 -0.10 0.01 -0.23 -0.04 1.69 1.33 2k7iA18 LYS 19 HD3 -0.04 -0.01 -0.14 -0.04 1.68 1.44 2k7iA18 LYS 19 HE2 -0.05 0.04 -0.13 -0.04 2.99 2.82 2k7iA18 LYS 19 HE3 -0.08 -0.02 -0.25 -0.04 2.99 2.61 2k7iA18 ALA 20 H -0.17 0.17 0.40 -0.55 8.40 8.26 2k7iA18 ALA 20 HA -0.15 0.19 0.80 -0.75 4.34 4.42 2k7iA18 ALA 20 HB3 -0.08 0.01 0.05 -0.04 1.41 1.35 2k7iA18 SER 21 H 0.21 0.18 0.11 -0.55 8.46 8.42 2k7iA18 SER 21 HA -0.08 0.35 0.40 -0.75 4.49 4.41 2k7iA18 SER 21 HB2 0.02 -0.01 0.07 -0.04 3.95 3.98 2k7iA18 SER 21 HB3 -0.07 0.05 0.08 -0.04 3.93 3.95 2k7iA18 ASN 22 H -0.01 -0.01 -0.32 -0.55 8.53 7.65 2k7iA18 ASN 22 HA -0.02 0.15 0.56 -0.75 4.76 4.70 2k7iA18 ASN 22 HB2 -0.01 -0.01 0.02 -0.04 2.88 2.84 2k7iA18 ASN 22 HB3 -0.02 -0.05 -0.06 -0.04 2.79 2.62 2k7iA18 ASN 22 HD21 -0.02 -0.03 -0.33 -0.04 7.03 6.61 2k7iA18 ASN 22 HD22 -0.01 0.01 -0.08 -0.04 7.74 7.62 2k7iA18 GLY 23 H -0.03 0.37 -0.32 -0.55 8.43 7.90 2k7iA18 GLY 23 HA2 -0.04 0.03 0.38 -0.51 4.01 3.86 2k7iA18 GLY 23 HA3 -0.03 0.13 0.68 -0.51 4.01 4.28 2k7iA18 GLU 24 H -0.06 0.08 0.23 -0.55 8.60 8.30 2k7iA18 GLU 24 HA -0.04 0.13 0.47 -0.75 4.29 4.09 2k7iA18 GLU 24 HB2 -0.03 0.08 0.05 -0.04 2.09 2.15 2k7iA18 GLU 24 HB3 -0.03 0.14 -0.09 -0.04 1.99 1.97 2k7iA18 GLU 24 HG2 -0.04 -0.19 -0.12 -0.04 2.34 1.94 2k7iA18 GLU 24 HG3 -0.05 0.02 -0.23 -0.04 2.34 2.04 2k7iA18 THR 25 H -0.05 0.18 0.13 -0.55 8.28 8.00 2k7iA18 THR 25 HA -0.11 0.22 0.96 -0.75 4.39 4.71 2k7iA18 THR 25 HB -0.03 0.01 0.10 -0.04 4.32 4.35 2k7iA18 THR 25 HG23 -0.05 0.00 -0.07 -0.04 1.22 1.06 2k7iA18 MET 26 H -0.07 0.44 0.35 -0.55 8.47 8.65 2k7iA18 MET 26 HA 0.03 0.18 0.81 -0.75 4.52 4.78 2k7iA18 MET 26 HB2 0.08 0.01 0.00 -0.04 2.15 2.20 2k7iA18 MET 26 HB3 -0.01 -0.01 -0.11 -0.04 2.03 1.86 2k7iA18 MET 26 HG2 -0.04 -0.00 -0.11 -0.04 2.63 2.43 2k7iA18 MET 26 HG3 -0.16 0.06 -0.12 -0.04 2.56 2.30 2k7iA18 MET 26 HE3 0.36 -0.00 -0.17 -0.04 2.10 2.25 2k7iA18 PHE 27 H 0.02 0.16 0.32 -0.55 8.34 8.29 2k7iA18 PHE 27 HA 0.04 0.16 0.34 -0.75 4.62 4.41 2k7iA18 PHE 27 HB2 0.04 0.05 0.17 -0.04 3.15 3.38 2k7iA18 PHE 27 HB3 0.07 0.07 -0.05 -0.04 3.06 3.11 2k7iA18 PHE 27 HD2 0.10 0.07 -0.09 -0.04 7.28 7.31 2k7iA18 PHE 27 HE2 0.11 -0.01 -0.13 -0.04 7.38 7.31 2k7iA18 PHE 27 HZ 0.63 -0.00 -0.17 -0.04 7.32 7.74 2k7iA18 SER 28 H 0.21 0.34 0.19 -0.55 8.46 8.66 2k7iA18 SER 28 HA -0.19 0.23 0.67 -0.75 4.49 4.45 2k7iA18 SER 28 HB2 0.09 -0.04 0.12 -0.04 3.95 4.09 2k7iA18 SER 28 HB3 0.00 0.07 -0.01 -0.04 3.93 3.94 2k7iA18 SER 29 H -0.10 0.32 0.20 -0.55 8.46 8.33 2k7iA18 SER 29 HA -0.05 -0.04 0.30 -0.75 4.49 3.96 2k7iA18 SER 29 HB2 0.04 0.12 -0.37 -0.04 3.95 3.70 2k7iA18 SER 29 HB3 0.03 0.05 0.04 -0.04 3.93 4.00 2k7iA18 GLU 30 H -0.14 0.03 -0.11 -0.55 8.60 7.83 2k7iA18 GLU 30 HA -0.02 0.18 0.65 -0.75 4.29 4.35 2k7iA18 GLU 30 HB2 -0.06 0.02 -0.07 -0.04 2.09 1.94 2k7iA18 GLU 30 HB3 -0.08 0.08 0.06 -0.04 1.99 2.01 2k7iA18 GLU 30 HG2 -0.79 0.04 -0.00 -0.04 2.34 1.55 2k7iA18 GLU 30 HG3 -0.46 0.08 -0.04 -0.04 2.34 1.88 2k7iA18 GLY 31 H -0.10 -0.10 -0.02 -0.55 8.43 7.66 2k7iA18 GLY 31 HA2 0.01 0.06 0.16 -0.51 4.01 3.73 2k7iA18 GLY 31 HA3 0.01 0.13 0.30 -0.51 4.01 3.94 2k7iA18 TYR 32 H 0.13 0.05 0.01 -0.55 8.29 7.93 2k7iA18 TYR 32 HA 0.01 0.18 0.02 -0.75 4.56 4.02 2k7iA18 TYR 32 HB2 0.06 -0.04 -0.01 -0.04 3.06 3.02 2k7iA18 TYR 32 HB3 0.11 -0.11 0.02 -0.04 2.98 2.96 2k7iA18 TYR 32 HD2 0.06 0.01 -0.13 -0.04 7.15 7.06 2k7iA18 TYR 32 HE2 0.03 0.00 -0.01 -0.04 6.85 6.84 2k7iA18 LYS 33 H 0.11 0.02 -0.10 -0.55 8.42 7.90 2k7iA18 LYS 33 HA -0.07 0.19 0.47 -0.75 4.32 4.16 2k7iA18 LYS 33 HB2 -0.40 0.26 -0.08 -0.04 1.87 1.61 2k7iA18 LYS 33 HB3 -0.20 -0.23 0.03 -0.04 1.79 1.34 2k7iA18 LYS 33 HG2 -0.16 -0.01 -0.01 -0.04 1.46 1.24 2k7iA18 LYS 33 HG3 -0.10 -0.08 -0.13 -0.04 1.46 1.11 2k7iA18 LYS 33 HD2 -0.07 0.02 0.06 -0.04 1.69 1.65 2k7iA18 LYS 33 HD3 -0.13 0.08 0.07 -0.04 1.68 1.66 2k7iA18 LYS 33 HE2 -0.08 -0.01 -0.00 -0.04 2.99 2.86 2k7iA18 LYS 33 HE3 -0.06 -0.05 -0.03 -0.04 2.99 2.81 2k7iA18 ALA 34 H -0.01 0.13 0.16 -0.55 8.40 8.14 2k7iA18 ALA 34 HA -0.19 0.25 0.75 -0.75 4.34 4.39 2k7iA18 ALA 34 HB3 -0.21 0.03 0.03 -0.04 1.41 1.21 2k7iA18 LYS 35 H -0.79 0.26 0.17 -0.55 8.42 7.51 2k7iA18 LYS 35 HA -0.05 0.10 0.35 -0.75 4.32 3.97 2k7iA18 LYS 35 HB2 -0.28 0.08 0.11 -0.04 1.87 1.75 2k7iA18 LYS 35 HB3 -0.22 -0.01 0.14 -0.04 1.79 1.67 2k7iA18 LYS 35 HG2 -0.01 -0.04 -0.18 -0.04 1.46 1.18 2k7iA18 LYS 35 HG3 0.05 0.04 -0.01 -0.04 1.46 1.50 2k7iA18 LYS 35 HD2 -0.02 -0.01 -0.04 -0.04 1.69 1.58 2k7iA18 LYS 35 HD3 0.02 0.05 -0.03 -0.04 1.68 1.67 2k7iA18 LYS 35 HE2 0.03 -0.03 0.01 -0.04 2.99 2.96 2k7iA18 LYS 35 HE3 0.04 0.05 -0.00 -0.04 2.99 3.03 2k7iA18 ALA 36 H -0.14 0.14 -0.02 -0.55 8.40 7.84 2k7iA18 ALA 36 HA 0.02 0.12 0.42 -0.75 4.34 4.15 2k7iA18 ALA 36 HB3 -0.07 0.04 0.07 -0.04 1.41 1.41 2k7iA18 SER 37 H -0.04 0.04 -0.34 -0.55 8.46 7.57 2k7iA18 SER 37 HA 0.08 0.13 0.37 -0.75 4.49 4.31 2k7iA18 SER 37 HB2 0.06 -0.16 0.05 -0.04 3.95 3.86 2k7iA18 SER 37 HB3 0.10 0.10 0.01 -0.04 3.93 4.10 2k7iA18 ALA 38 H 0.09 0.25 -0.36 -0.55 8.40 7.85 2k7iA18 ALA 38 HA 0.38 0.01 0.48 -0.75 4.34 4.46 2k7iA18 ALA 38 HB3 0.22 0.03 0.05 -0.04 1.41 1.67 2k7iA18 ILE 39 H 0.00 0.58 0.07 -0.55 8.25 8.35 2k7iA18 ILE 39 HA -0.20 0.03 0.45 -0.75 4.18 3.70 2k7iA18 ILE 39 HB 0.02 0.08 0.16 -0.04 1.89 2.12 2k7iA18 ILE 39 HG12 -0.02 0.02 0.02 -0.04 1.49 1.46 2k7iA18 ILE 39 HG13 -0.07 -0.01 0.05 -0.04 1.21 1.14 2k7iA18 ILE 39 HG23 -0.10 0.01 -0.13 -0.04 0.93 0.67 2k7iA18 ILE 39 HD13 -0.00 -0.03 0.00 -0.04 0.88 0.81 2k7iA18 HIS 40 H 0.16 0.42 -0.23 -0.55 8.41 8.21 2k7iA18 HIS 40 HA -0.07 0.04 0.31 -0.75 4.63 4.15 2k7iA18 HIS 40 HB2 0.04 -0.00 0.15 -0.04 3.26 3.41 2k7iA18 HIS 40 HB3 0.02 0.01 -0.04 -0.04 3.20 3.15 2k7iA18 HIS 40 HD2 -0.03 0.14 0.09 -0.04 6.97 7.12 2k7iA18 HIS 40 HE1 -0.01 0.01 -0.02 -0.04 7.75 7.69 2k7iA18 ALA 41 H 0.04 0.50 -0.24 -0.55 8.40 8.15 2k7iA18 ALA 41 HA -0.14 0.05 0.50 -0.75 4.34 4.00 2k7iA18 ALA 41 HB3 -0.12 0.03 0.15 -0.04 1.41 1.43 2k7iA18 ILE 42 H -0.45 0.57 -0.07 -0.55 8.25 7.74 2k7iA18 ILE 42 HA -0.59 -0.03 0.33 -0.75 4.18 3.14 2k7iA18 ILE 42 HB -0.54 0.18 0.18 -0.04 1.89 1.68 2k7iA18 ILE 42 HG12 -1.20 -0.06 -0.01 -0.04 1.49 0.19 2k7iA18 ILE 42 HG13 -1.58 0.15 0.09 -0.04 1.21 -0.17 2k7iA18 ILE 42 HG23 -1.23 -0.02 -0.01 -0.04 0.93 -0.38 2k7iA18 ILE 42 HD13 -0.57 -0.04 -0.12 -0.04 0.88 0.11 2k7iA18 GLU 43 H -0.25 0.34 -0.56 -0.55 8.60 7.59 2k7iA18 GLU 43 HA -0.21 -0.02 0.38 -0.75 4.29 3.69 2k7iA18 GLU 43 HB2 -0.19 0.26 0.17 -0.04 2.09 2.29 2k7iA18 GLU 43 HB3 -0.17 -0.04 0.02 -0.04 1.99 1.76 2k7iA18 GLU 43 HG2 -0.22 0.19 -0.08 -0.04 2.34 2.18 2k7iA18 GLU 43 HG3 -0.31 -0.06 -0.07 -0.04 2.34 1.87 2k7iA18 SER 44 H -0.15 0.49 -0.13 -0.55 8.46 8.12 2k7iA18 SER 44 HA -0.08 0.01 0.50 -0.75 4.49 4.16 2k7iA18 SER 44 HB2 -0.11 0.30 0.20 -0.04 3.95 4.29 2k7iA18 SER 44 HB3 -0.08 -0.07 -0.01 -0.04 3.93 3.73 2k7iA18 ILE 45 H -0.20 0.33 -0.37 -0.55 8.25 7.46 2k7iA18 ILE 45 HA -0.08 0.01 0.42 -0.75 4.18 3.78 2k7iA18 ILE 45 HB -0.27 0.07 0.08 -0.04 1.89 1.74 2k7iA18 ILE 45 HG12 -0.25 0.09 0.11 -0.04 1.49 1.39 2k7iA18 ILE 45 HG13 -0.19 -0.07 0.02 -0.04 1.21 0.93 2k7iA18 ILE 45 HG23 0.01 -0.02 -0.03 -0.04 0.93 0.85 2k7iA18 ILE 45 HD13 -0.04 -0.01 -0.07 -0.04 0.88 0.72 2k7iA18 LYS 46 H -0.20 0.48 0.02 -0.55 8.42 8.17 2k7iA18 LYS 46 HA -0.04 -0.01 0.27 -0.75 4.32 3.78 2k7iA18 LYS 46 HB2 -0.11 0.10 0.05 -0.04 1.87 1.87 2k7iA18 LYS 46 HB3 -0.06 -0.03 0.09 -0.04 1.79 1.74 2k7iA18 LYS 46 HG2 -0.26 0.21 -0.04 -0.04 1.46 1.33 2k7iA18 LYS 46 HG3 -0.16 -0.05 -0.03 -0.04 1.46 1.18 2k7iA18 LYS 46 HD2 -0.18 -0.09 -0.05 -0.04 1.69 1.34 2k7iA18 LYS 46 HD3 -0.40 -0.06 -0.02 -0.04 1.68 1.16 2k7iA18 LYS 46 HE2 0.01 0.04 0.03 -0.04 2.99 3.03 2k7iA18 LYS 46 HE3 0.15 -0.03 -0.02 -0.04 2.99 3.05 2k7iA18 ARG 47 H -0.08 0.21 -0.72 -0.55 8.46 7.32 2k7iA18 ARG 47 HA -0.04 0.04 0.42 -0.75 4.34 4.00 2k7iA18 ARG 47 HB2 -0.05 0.11 0.18 -0.04 1.90 2.10 2k7iA18 ARG 47 HB3 -0.04 -0.04 0.04 -0.04 1.80 1.72 2k7iA18 ARG 47 HG2 -0.07 0.37 0.15 -0.04 1.67 2.07 2k7iA18 ARG 47 HG3 -0.05 -0.08 0.04 -0.04 1.67 1.54 2k7iA18 ARG 47 HD2 -0.04 -0.04 0.00 -0.04 3.22 3.10 2k7iA18 ARG 47 HD3 -0.05 -0.01 -0.02 -0.04 3.22 3.09 2k7iA18 ASN 48 H -0.03 0.18 0.08 -0.55 8.53 8.21 2k7iA18 ASN 48 HA -0.01 0.13 0.57 -0.75 4.76 4.70 2k7iA18 ASN 48 HB2 -0.01 0.13 -0.27 -0.04 2.88 2.69 2k7iA18 ASN 48 HB3 -0.02 -0.00 -0.07 -0.04 2.79 2.66 2k7iA18 ASN 48 HD21 -0.01 -0.01 -0.06 -0.04 7.03 6.91 2k7iA18 ASN 48 HD22 -0.00 0.04 -0.02 -0.04 7.74 7.72 2k7iA18 SER 49 H -0.03 0.50 0.19 -0.55 8.46 8.58 2k7iA18 SER 49 HA -0.03 0.04 0.39 -0.75 4.49 4.15 2k7iA18 SER 49 HB2 -0.05 0.07 0.24 -0.04 3.95 4.17 2k7iA18 SER 49 HB3 -0.04 0.06 0.16 -0.04 3.93 4.06 2k7iA18 ALA 50 H -0.00 0.13 -0.19 -0.55 8.40 7.79 2k7iA18 ALA 50 HA 0.02 0.09 0.55 -0.75 4.34 4.25 2k7iA18 ALA 50 HB3 0.04 0.01 0.02 -0.04 1.41 1.44 2k7iA18 GLY 51 H 0.00 0.17 -0.32 -0.55 8.43 7.74 2k7iA18 GLY 51 HA2 0.01 0.12 0.71 -0.51 4.01 4.34 2k7iA18 GLY 51 HA3 0.00 -0.06 0.31 -0.51 4.01 3.75 2k7iA18 ALA 52 H -0.01 0.03 -0.29 -0.55 8.40 7.58 2k7iA18 ALA 52 HA -0.01 0.00 0.47 -0.75 4.34 4.04 2k7iA18 ALA 52 HB3 -0.02 0.00 0.13 -0.04 1.41 1.48 2k7iA18 ASP 53 H -0.01 0.06 0.15 -0.55 8.40 8.05 2k7iA18 ASP 53 HA -0.00 0.22 0.79 -0.75 4.63 4.88 2k7iA18 ASP 53 HB2 -0.01 0.05 0.00 -0.04 2.71 2.71 2k7iA18 ASP 53 HB3 -0.01 -0.04 0.02 -0.04 2.70 2.63 2k7iA18 THR 54 H -0.00 0.20 0.08 -0.55 8.28 8.01 2k7iA18 THR 54 HA -0.01 0.14 0.86 -0.75 4.39 4.62 2k7iA18 THR 54 HB -0.00 -0.01 0.12 -0.04 4.32 4.40 2k7iA18 THR 54 HG23 -0.00 -0.01 -0.09 -0.04 1.22 1.08 2k7iA18 VAL 55 H -0.01 0.22 0.07 -0.55 8.24 7.98 2k7iA18 VAL 55 HA -0.00 0.15 0.77 -0.75 4.13 4.28 2k7iA18 VAL 55 HB -0.01 -0.00 0.06 -0.04 2.12 2.12 2k7iA18 VAL 55 HG13 -0.01 -0.01 -0.18 -0.04 0.97 0.73 2k7iA18 VAL 55 HG23 -0.01 0.01 -0.15 -0.04 0.95 0.76 2k7iA18 ASP 56 H -0.00 0.24 0.11 -0.55 8.40 8.20 2k7iA18 ASP 56 HA -0.00 0.14 0.91 -0.75 4.63 4.92 2k7iA18 ASP 56 HB2 -0.00 0.08 -0.02 -0.04 2.71 2.73 2k7iA18 ASP 56 HB3 -0.00 0.04 0.14 -0.04 2.70 2.84 2k7iA18 LEU 57 H -0.00 0.26 0.13 -0.55 8.37 8.21 2k7iA18 LEU 57 HA -0.00 0.17 0.63 -0.75 4.35 4.40 2k7iA18 LEU 57 HB2 -0.00 0.02 0.10 -0.04 1.64 1.72 2k7iA18 LEU 57 HB3 -0.00 0.03 0.08 -0.04 1.64 1.71 2k7iA18 LEU 57 HG -0.00 0.04 0.01 -0.04 1.64 1.64 2k7iA18 LEU 57 HD13 -0.00 0.01 -0.04 -0.04 0.93 0.86 2k7iA18 LEU 57 HD23 -0.01 -0.02 -0.12 -0.04 0.89 0.70 2k7iA18 THR 58 H -0.00 0.09 -0.07 -0.55 8.28 7.75 2k7iA18 THR 58 HA 0.00 0.09 0.43 -0.75 4.39 4.16 2k7iA18 THR 58 HB 0.00 -0.01 0.04 -0.04 4.32 4.32 2k7iA18 THR 58 HG23 0.00 0.00 -0.04 -0.04 1.22 1.15 2k7iA18 THR 59 H 0.00 0.05 -0.52 -0.55 8.28 7.25 2k7iA18 THR 59 HA 0.00 0.19 0.66 -0.75 4.39 4.48 2k7iA18 THR 59 HB 0.00 0.04 -0.02 -0.04 4.32 4.30 2k7iA18 THR 59 HG23 0.00 -0.01 -0.01 -0.04 1.22 1.16 2k7iA18 MET 60 H 0.00 0.10 -0.18 -0.55 8.47 7.84 2k7iA18 MET 60 HA 0.00 0.10 0.59 -0.75 4.52 4.46 2k7iA18 MET 60 HB2 0.00 -0.03 0.10 -0.04 2.15 2.18 2k7iA18 MET 60 HB3 0.00 0.07 0.15 -0.04 2.03 2.22 2k7iA18 MET 60 HG2 0.00 -0.00 -0.21 -0.04 2.63 2.38 2k7iA18 MET 60 HG3 0.00 -0.00 0.03 -0.04 2.56 2.55 2k7iA18 MET 60 HE3 0.00 -0.01 -0.02 -0.04 2.10 2.04 2k7iA18 THR 61 H 0.00 -0.01 -0.10 -0.55 8.28 7.62 2k7iA18 THR 61 HA 0.00 0.09 0.49 -0.75 4.39 4.21 2k7iA18 THR 61 HB 0.00 -0.04 0.04 -0.04 4.32 4.29 2k7iA18 THR 61 HG23 0.00 0.01 0.00 -0.04 1.22 1.19 2k7iA18 ALA 62 H 0.00 0.13 0.04 -0.55 8.40 8.03 2k7iA18 ALA 62 HA 0.00 0.20 0.39 -0.75 4.34 4.18 2k7iA18 ALA 62 HB3 0.00 0.05 -0.07 -0.04 1.41 1.35